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Geometry for CH3MgBr (Methyl Magnesium Bromide) 1A1 C3V

1910171554
InChI=1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1 INChIKey=

CCSD(T)=FULL/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.2189   -3.2189 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1294   -1.1294 0.0000 0.0000
Br3 0.0000 0.0000 1.2499   1.2499 0.0000 0.0000
H4 0.0000 1.0148 -3.6262   -3.6262 0.8740 -0.5156
H5 0.8788 -0.5074 -3.6262   -3.6262 0.0095 1.0148
H6 -0.8788 -0.5074 -3.6262   -3.6262 -0.8836 -0.4991
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0895 4.4688 1.0935 1.0935 1.0935
Mg2 2.0895 2.3793 2.6951 2.6951 2.6951
Br3 4.4688 2.3793 4.9805 4.9805 4.9805
H4 1.0935 2.6951 4.9805 1.7577 1.7577
H5 1.0935 2.6951 4.9805 1.7577 1.7577
H6 1.0935 2.6951 4.9805 1.7577 1.7577
Maximum atom distance is 4.9805Å between atoms Br3 and H4.
picture of Methyl Magnesium Bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 Mg2 Br3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Mg2 C1 H4 111.867 Mg2 C1 H5 111.867
Mg2 C1 H6 111.867 H4 C1 H5 106.973
H4 C1 H6 106.973 H5 C1 H6 106.973

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.